HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 3.678 | 11.091 | 14.910 | 90.00 | 101.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.680 | 11.276 | 14.686 | 90.00 | 103.18 | 90.00 | -400.397 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 3.668 | 10.968 | 14.678 | 90.00 | 103.06 | 90.00 | -55768.421 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 3.669 | 11.064 | 14.809 | 90.00 | 101.62 | 90.00 | -398.333 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.733 | 11.461 | 14.166 | 90.00 | 100.32 | 90.00 | -400.360 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.747 | 10.852 | 14.504 | 90.00 | 103.44 | 90.00 | -55768.423 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.949 | 11.192 | 14.266 | 90.00 | 101.88 | 90.00 | -398.206 eV | 2.14% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.